Commit c941f55d authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'xc-pot-refactor' of into xc-pot-refactor

parents f951defd bc001df4
......@@ -44,7 +44,15 @@ CONTAINS
if(xcpot%func_id_x == 0 .or. xcpot%func_id_c == 0) then
CALL judft_error("LibXC exchange- and correlation-function indicies need to be set"&
,hint='Try this: ' // ACHAR(10) //&
'<xcFunctional name="libxc" relativisticCorrections="F">' // ACHAR(10) //&
' <libXC exchange="1" correlation="1" /> ' // ACHAR(10) //&
'</xcFunctional> ')
IF (jspins==1) THEN
CALL xc_f03_func_init(xcpot%xc_func_x, xcpot%func_id_x, XC_UNPOLARIZED)
IF (xcpot%func_id_c>0) CALL xc_f03_func_init(xcpot%xc_func_c, xcpot%func_id_c, XC_UNPOLARIZED)
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment